1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide

C23H21ClF3NO2 — CID 121131559

About 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide

1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide (PubChem CID 121131559) has the molecular formula C23H21ClF3NO2 and a molecular weight of 435.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide
• PubChem CID: 121131559
• Molecular Formula: C23H21ClF3NO2
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.12
• IUPAC Name: 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide
• SMILES: O=C(NCC#CCOc1cccc(C(F)(F)F)c1)C1(c2ccc(Cl)cc2)CCCC1
• InChI: InChI=1S/C23H21ClF3NO2/c24-19-10-8-17(9-11-19)22(12-1-2-13-22)21(29)28-14-3-4-15-30-20-7-5-6-18(16-20)23(25,26)27/h5-11,16H,1-2,12-15H2,(H,28,29)
• InChIKey: OHEXMFIHLTVELF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide (CID 121131559) is 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)C1(c2ccc(Cl)cc2)CCCC1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide?

The InChIKey is OHEXMFIHLTVELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO2/c24-19-10-8-17(9-11-19)22(12-1-2-13-22)21(29)28-14-3-4-15-30-20-7-5-6-18(16-20)23(25,26)27/h5-11,16H,1-2,12-15H2,(H,28,29).

What are the key properties of 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide?

1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide has a molecular weight of 435.87 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 121131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).